1-[1-(2,6-difluoro-3-methoxybenzoyl)piperidin-4-yl]-3-methylbutan-1-ol

• ChemBase编号: 491616
• 分子式: C18H25F2NO3
• 平均质量: 341.3928064
• 单一同位素质量: 341.18025011
• SMILES: c1(C(=O)N2CCC(C(CC(C)C)O)CC2)c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)C(=O)N1CCC(CC1)C(CC(C)C)O)F
• InChI: InChI=1S/C18H25F2NO3/c1-11(2)10-14(22)12-6-8-21(9-7-12)18(23)16-13(19)4-5-15(24-3)17(16)20/h4-5,11-12,14,22H,6-10H2,1-3H3
• InChIKey: WFDVNFPMFLJQGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,6-difluoro-3-methoxybenzoyl)piperidin-4-yl]-3-methylbutan-1-ol
• IUPAC传统名: 1-[1-(2,6-difluoro-3-methoxybenzoyl)piperidin-4-yl]-3-methylbutan-1-ol
• 别名: 1-[1-(2,6-difluoro-3-methoxybenzoyl)-4-piperidinyl]-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8483164
• LogD (pH = 7.4): 2.8483164
• Log P: 2.8483164
• 摩尔折射率: 88.4605 cm^3
• 极化性: 33.408108 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.32
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5